Input 09-etsf_io.01-gs.inp

Commits > Commit babc485c55a2119a415aa56305cb49f398154cb7 > Run spack_foss-2022a_serial_opt

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total k-points 2.000000000000000e+00 2.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -3.142693262000000e+01 -3.142693262000000e+01 1.570000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy -3.143120280000000e+01 -3.143120280000000e+01 1.570000000000000e-06 0.000000000000000e+00 PASS
Eigenvalues sum -4.768102700000000e-01 -4.768102800000000e-01 2.380000000000000e-07 9.999999994736442e-09 PASS
Hartree energy 2.484390740000000e+00 2.484390735000000e+00 1.240000000000000e-08 4.999999969612645e-09 PASS
Exchange energy -8.244417640000000e+00 -8.244417635000000e+00 5.500000000000000e-09 -5.000000413701855e-09 PASS
Correlation energy -1.507700080000000e+00 -1.507700000000000e+00 7.540000000000000e-04 -8.000000017993614e-08 PASS
Kinetic energy 1.322897846000000e+01 1.322897847000000e+01 6.610000000000000e-08 -9.999999051046871e-09 PASS
External energy -5.956981290000000e+00 -5.956981300000001e+00 2.980000000000000e-06 1.000000082740371e-08 PASS
k-point 1 (x) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 1 (y) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 1 (z) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 1 -2.803890000000000e-01 -2.803890000000000e-01 1.400000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 8 5.291300000000000e-02 5.291200000000001e-02 2.650000000000000e-05 9.999999999940612e-07 PASS
Eigenvalue 16 1.606410000000000e-01 1.606600000000000e-01 8.030000000000000e-05 -1.899999999999125e-05 PASS
Eigenvalue 18 1.652670000000000e-01 1.652690000000000e-01 8.260000000000001e-06 -2.000000000002000e-06 PASS
k-point 2 (x) 5.000000000000000e-01 5.000000000000000e-01 2.500000000000000e+00 0.000000000000000e+00 PASS
k-point 2 (y) 5.000000000000000e-01 5.000000000000000e-01 2.500000000000000e+00 0.000000000000000e+00 PASS
k-point 2 (z) 5.000000000000000e-01 5.000000000000000e-01 2.500000000000000e+00 0.000000000000000e+00 PASS
Eigenvalue 1 -1.918740000000000e-01 -1.918740000000000e-01 9.590000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 8 -9.887600000000001e-02 -9.890300000000000e-02 4.950000000000000e-05 2.699999999999925e-05 PASS
Eigenvalue 16 1.151810000000000e-01 1.151810000000000e-01 5.760000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 18 2.172500000000000e-01 2.172500000000000e-01 1.090000000000000e-04 0.000000000000000e+00 PASS
Compare to other inputs